Dear Siesta Users,
I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the calculations. For D2, there's a tool (fdf2grimme) that provides the values to use in the FDF file, and some of these values are different from the default (mainly S6).
1- If I use the DFTD3.UseXCDefaults function, does it complete the .S(6,8), .RS(6,8), alpha, DFTD3.3BodyCutOff, etc correctly or should I use a tool like fdf2grimme to obtain the correct values?
2- I want to compare some properties obtained with D2 and D3. Is there something (a value different from the default) I should include in the fdf?
Thank you for your help and time
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